1-(1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 832757
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1oc(cc1)CSC)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C20H26N4O3S/c1-3-17(25)24-9-6-15-18(22-13-21-15)20(24)7-10-23(11-8-20)19(26)16-5-4-14(27-16)12-28-2/h4-5,13H,3,6-12H2,1-2H3,(H,21,22)
• InChIKey: MKVXPQNZHQMDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-(1'-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: 1'-{5-[(methylthio)methyl]-2-furoyl}-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.113099076
• LogD (pH = 7.4): 0.55555964
• Log P: 0.567654
• 摩尔折射率: 109.5794 cm^3
• 极化性: 41.390694 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.99
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4